CID 482189

(4s)-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-2-methyl-1-[[(1s)-2-methyl-1-[(2s)-2-[[1-(trimethyl[?]yl)cyclohexyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H65BN6O11
SMILES
B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)C4(CCCCC4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C40H65BN6O11/c1-21(2)31(44-34(53)25(13-14-29(48)49)43-33(52)24(42)20-30(50)51)36(55)45-32(22(3)4)37(56)47-17-11-12-26(47)35(54)46-40(15-9-8-10-16-40)41-57-28-19-23-18-27(38(23,5)6)39(28,7)58-41/h21-28,31-32H,8-20,42H2,1-7H3,(H,43,52)(H,44,53)(H,45,55)(H,46,54)(H,48,49)(H,50,51)/t23?,24-,25-,26-,27?,28+,31-,32-,39-/m0/s1
InChIKey
XEBNLAYZZOTBPP-DIEVGPMVSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclohexyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

816.4804 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.48768 269.3
[M+Na]+ 839.46962 264.8
[M-H]- 815.47312 271.6
[M+NH4]+ 834.51422 270.5
[M+K]+ 855.44356 268.5
[M+H-H2O]+ 799.47766 253.8
[M+HCOO]- 861.47860 271.2
[M+CH3COO]- 875.49425 274.0
[M+Na-2H]- 837.45507 296.0
[M]+ 816.47985 295.9
[M]- 816.48095 295.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.